(spin-orbit) and - WIEN 2k

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WienNCM - implementation● basis set – mixed spinors (Yamagami, PRB (2000); Kurtz PRB (2001)interstitials:spheres: G =ei Gk ⋅r APW =∑G ∑lm A lmG u l B lmG ˙u l Y lm APW =G G Alm uG l Blm ˙uG l Clm u2, l Y lm = 10 , 0 1●real and spin space parts of symmetry op. are bounded– symmetry treatment like SOC always on– tool for setting up magnetic configurationm– concept of magnetic and non-magnetic atomsNCM & SOC in Wien2kwien2k workshop 2006 - p16
WienNCM implementation● sphere Hamiltonian: H =− ħ2m ∇2 V H so H orb H cAMA and full NCcalculationSOC in firstdiagonalizationV FULL=V V V V =V V 0AMAlH so= ⋅l =zl x−i l yl xi l y−l z0 V diagonal orbital fieldconstraining fieldH orb=∑m m 'H c = B ⋅B c =∣m 〉 V mm '〈 m '∣ 00 ∣m 〉 V mm '〈m '∣0 B B cx−iB cy B B cxiB cy 0NCM & SOC in Wien2kwien2k workshop 2006 - p17
Page 1 and 2: Magnetism and SOC inWien2kRobert La
Page 3 and 4: Pauli HamiltonianH P=− ħ2m ∇2
Page 5 and 6: Exchange and correlation●from DFT
Page 7 and 8: Collinear caseH P =− ħ2m ∇ 2 V
Page 9 and 10: Magnetism and Wien2k●Wien2k can o
Page 11 and 12: Spin polarized calculations●runsp
Page 13 and 14: Spin polarized calculations●●
Page 15: Non-collinear calculations●●cas
Page 19 and 20: WienNCM - case.inncm file●case.in
Page 21 and 22: SOC in Wien2k●Non-relativistic li
Page 23 and 24: SOC splitting of p states• Spin O
Page 25: orbital contractionAu atomic spectr
Page 28 and 29: SOC in Wien2k●●run(sp)_lapw -so

(spin-orbit) and - WIEN 2k

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